CID 159594844

C84H85Br8Cl8F8I2N24O9P — CID 159594844

About CID 159594844

CID 159594844 (PubChem CID 159594844) has the molecular formula C84H85Br8Cl8F8I2N24O9P and a molecular weight of 2934.38 g/mol.

Molecular Properties

• Compound Name: CID 159594844
• PubChem CID: 159594844
• Molecular Formula: C84H85Br8Cl8F8I2N24O9P
• Molecular Weight: 2934.38 g/mol
• Exact Mass: 2921.56
• IUPAC Name: —
• SMILES: CCOC(=O)C(C)=O.CCOC(OCC)OCC.CN1CCN(c2nc3c(F)cc(Br)cc3n3cnnc23)CC1.CN1CCNCC1.ClI.Fc1cc(Br)cc2c1nc(Cl)c1nncn12.Fc1cc(Br)cc2nc(Cl)c(Cl)nc12.NCc1nc2cc(Br)cc(F)c2nc1Cl.NN.Nc1c(F)cc(Br)cc1I.Nc1cc(Br)cc(F)c1N.Nc1ccc(Br)cc1F.O=C1Cc2cc(Br)cc(F)c2NC1=O.O=P(Cl)(Cl)Cl
• InChI: InChI=1S/C14H14BrFN6.C9H3BrClFN4.C9H6BrClFN3.C9H5BrFNO2.C8H2BrCl2FN2.C7H16O3.C6H4BrFIN.C6H6BrFN2.C6H5BrFN.C5H12N2.C5H8O3.Cl3OP.ClI.H4N2/c1-20-2-4-21(5-3-20)13-14-19-17-8-22(14)11-7-9(15)6-10(16)12(11)18-13;10-4-1-5(12)7-6(2-4)16-3-13-15-9(16)8(11)14-7;10-4-1-5(12)8-6(2-4)14-7(3-13)9(11)15-8;10-5-1-4-2-7(13)9(14)12-8(4)6(11)3-5;9-3-1-4(12)6-5(2-3)13-7(10)8(11)14-6;1-4-8-7(9-5-2)10-6-3;2*7-3-1-4(8)6(10)5(9)2-3;7-4-1-2-6(9)5(8)3-4;1-7-4-2-6-3-5-7;1-3-8-5(7)4(2)6;1-5(2,3)4;2*1-2/h6-8H,2-5H2,1H3;1-3H;1-2H,3,13H2;1,3H,2H2,(H,12,14);1-2H;7H,4-6H2,1-3H3;1-2H,10H2;1-2H,9-10H2;1-3H,9H2;6H,2-5H2,1H3;3H2,1-2H3;;;1-2H2
• InChIKey: MKRXXPIMEKSWRE-UHFFFAOYSA-N
• XLogP: 23.84
• TPSA: 475.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 10
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2934.38
LogP ≤ 5	23.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159594844?

The IUPAC name of CID 159594844 (CID 159594844) is not available.

What is the SMILES notation for CID 159594844?

The canonical SMILES for CID 159594844 is CCOC(=O)C(C)=O.CCOC(OCC)OCC.CN1CCN(c2nc3c(F)cc(Br)cc3n3cnnc23)CC1.CN1CCNCC1.ClI.Fc1cc(Br)cc2c1nc(Cl)c1nncn12.Fc1cc(Br)cc2nc(Cl)c(Cl)nc12.NCc1nc2cc(Br)cc(F)c2nc1Cl.NN.Nc1c(F)cc(Br)cc1I.Nc1cc(Br)cc(F)c1N.Nc1ccc(Br)cc1F.O=C1Cc2cc(Br)cc(F)c2NC1=O.O=P(Cl)(Cl)Cl.

What is the InChIKey of CID 159594844?

The InChIKey is MKRXXPIMEKSWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN6.C9H3BrClFN4.C9H6BrClFN3.C9H5BrFNO2.C8H2BrCl2FN2.C7H16O3.C6H4BrFIN.C6H6BrFN2.C6H5BrFN.C5H12N2.C5H8O3.Cl3OP.ClI.H4N2/c1-20-2-4-21(5-3-20)13-14-19-17-8-22(14)11-7-9(15)6-10(16)12(11)18-13;10-4-1-5(12)7-6(2-4)16-3-13-15-9(16)8(11)14-7;10-4-1-5(12)8-6(2-4)14-7(3-13)9(11)15-8;10-5-1-4-2-7(13)9(14)12-8(4)6(11)3-5;9-3-1-4(12)6-5(2-3)13-7(10)8(11)14-6;1-4-8-7(9-5-2)10-6-3;2*7-3-1-4(8)6(10)5(9)2-3;7-4-1-2-6(9)5(8)3-4;1-7-4-2-6-3-5-7;1-3-8-5(7)4(2)6;1-5(2,3)4;2*1-2/h6-8H,2-5H2,1H3;1-3H;1-2H,3,13H2;1,3H,2H2,(H,12,14);1-2H;7H,4-6H2,1-3H3;1-2H,10H2;1-2H,9-10H2;1-3H,9H2;6H,2-5H2,1H3;3H2,1-2H3;;;1-2H2.

What are the key properties of CID 159594844?

CID 159594844 has a molecular weight of 2934.38 g/mol, XLogP of 23.84, 10 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159594844 is sourced from PubChem (CID 159594844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).